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PuVN2

Alexandria ALEX

Alex-ID: agm005803287 · Space group: Pnma (#62)

Basic Information

Formula
PuVN2
Alex-ID
agm005803287
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
184.86
ų
Cell a
3.2186
Å
Cell b
5.4720
Å
Cell c
10.4959
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuVN2
Pu
4.00 · 25.0%
V
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4174
eV/atom
Corrected total energy
-180.1005
eV
Raw total energy
-180.1005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
29.9589
Total magnetisation
17.2268
μB

Additional Information

Prototype ID

ABC2_7608_spg62

Decomposition

PuVN2

Computed at

2023-07-13 03:40:47.649402

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005803287).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005803287
data_agm005803287
_cell_length_a     3.21863
_cell_length_b     5.47196
_cell_length_c     10.49590
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.85591
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pu1 Pu 0.75000 0.08067 0.14228 1.00000
  Pu2 Pu 0.25000 0.91933 0.85772 1.00000
  Pu3 Pu 0.75000 0.58067 0.35772 1.00000
  Pu4 Pu 0.25000 0.41933 0.64228 1.00000
  V1 V 0.25000 0.57888 0.09934 1.00000
  V2 V 0.25000 0.07888 0.40066 1.00000
  V3 V 0.75000 0.42112 0.90066 1.00000
  V4 V 0.75000 0.92112 0.59934 1.00000
  N1 N 0.75000 0.23126 0.48912 1.00000
  N2 N 0.25000 0.76874 0.51088 1.00000
  N3 N 0.75000 0.73126 0.01088 1.00000
  N4 N 0.25000 0.26874 0.98912 1.00000
  N5 N 0.75000 0.16250 0.75385 1.00000
  N6 N 0.25000 0.33750 0.25385 1.00000
  N7 N 0.75000 0.66250 0.74615 1.00000
  N8 N 0.25000 0.83750 0.24615 1.00000
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